dibutyl 2H-triazole-4,5-dicarboxylate

C12H19N3O4 — CID 12998534

IUPACdibutyl 2H-triazole-4,5-dicarboxylate
SMILESCCCCOC(=O)c1n[nH]nc1C(=O)OCCCC
InChIInChI=1S/C12H19N3O4/c1-3-5-7-18-11(16)9-10(14-15-13-9)12(17)19-8-6-4-2/h3-8H2,1-2H3,(H,13,14,15)
InChIKeySJFOYZIWWAAZAQ-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.72
Rot. Bonds8

About dibutyl 2H-triazole-4,5-dicarboxylate

dibutyl 2H-triazole-4,5-dicarboxylate (PubChem CID 12998534) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is dibutyl 2H-triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedibutyl 2H-triazole-4,5-dicarboxylate
PubChem CID12998534
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Namedibutyl 2H-triazole-4,5-dicarboxylate
SMILESCCCCOC(=O)c1n[nH]nc1C(=O)OCCCC
InChIInChI=1S/C12H19N3O4/c1-3-5-7-18-11(16)9-10(14-15-13-9)12(17)19-8-6-4-2/h3-8H2,1-2H3,(H,13,14,15)
InChIKeySJFOYZIWWAAZAQ-UHFFFAOYSA-N
XLogP1.72
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutyl 2H-triazole-4,5-dicarboxylate?
The IUPAC name of dibutyl 2H-triazole-4,5-dicarboxylate (CID 12998534) is dibutyl 2H-triazole-4,5-dicarboxylate.
What is the SMILES notation for dibutyl 2H-triazole-4,5-dicarboxylate?
The canonical SMILES for dibutyl 2H-triazole-4,5-dicarboxylate is CCCCOC(=O)c1n[nH]nc1C(=O)OCCCC.
What is the InChIKey of dibutyl 2H-triazole-4,5-dicarboxylate?
The InChIKey is SJFOYZIWWAAZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-3-5-7-18-11(16)9-10(14-15-13-9)12(17)19-8-6-4-2/h3-8H2,1-2H3,(H,13,14,15).
What are the key properties of dibutyl 2H-triazole-4,5-dicarboxylate?
dibutyl 2H-triazole-4,5-dicarboxylate has a molecular weight of 269.30 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2H-triazole-4,5-dicarboxylate is sourced from PubChem (CID 12998534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).